4-(4-chloro-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide

C18H21ClN4O3S — CID 18930230

IUPAC4-(4-chloro-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
SMILESCCc1cc(N(C)c2ccc(Cl)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C18H21ClN4O3S/c1-4-11-9-15(23(2)13-7-5-12(19)6-8-13)16(27(3,25)26)10-14(11)17(24)22-18(20)21/h5-10H,4H2,1-3H3,(H4,20,21,22,24)
InChIKeyTWGMWUXXWWPZKV-UHFFFAOYSA-N
MW408.91 g/mol
LogP2.49
Rot. Bonds5

About 4-(4-chloro-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide

4-(4-chloro-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide (PubChem CID 18930230) has the molecular formula C18H21ClN4O3S and a molecular weight of 408.91 g/mol. Its IUPAC name is 4-(4-chloro-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(4-chloro-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
PubChem CID18930230
Molecular FormulaC18H21ClN4O3S
Molecular Weight408.91 g/mol
Exact Mass408.10
IUPAC Name4-(4-chloro-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
SMILESCCc1cc(N(C)c2ccc(Cl)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C18H21ClN4O3S/c1-4-11-9-15(23(2)13-7-5-12(19)6-8-13)16(27(3,25)26)10-14(11)17(24)22-18(20)21/h5-10H,4H2,1-3H3,(H4,20,21,22,24)
InChIKeyTWGMWUXXWWPZKV-UHFFFAOYSA-N
XLogP2.49
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-(4-chloro-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The IUPAC name of 4-(4-chloro-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide (CID 18930230) is 4-(4-chloro-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 4-(4-chloro-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The canonical SMILES for 4-(4-chloro-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide is CCc1cc(N(C)c2ccc(Cl)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-(4-chloro-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The InChIKey is TWGMWUXXWWPZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3S/c1-4-11-9-15(23(2)13-7-5-12(19)6-8-13)16(27(3,25)26)10-14(11)17(24)22-18(20)21/h5-10H,4H2,1-3H3,(H4,20,21,22,24).
What are the key properties of 4-(4-chloro-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
4-(4-chloro-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide has a molecular weight of 408.91 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 18930230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).